(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid

C18H33N5O6S — CID 134824964

IUPAC(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C18H33N5O6S/c1-8(2)6-12(22-14(24)9(3)19)17(27)21-10(4)15(25)20-11(5)16(26)23-13(7-30)18(28)29/h8-13,30H,6-7,19H2,1-5H3,(H,20,25)(H,21,27)(H,22,24)(H,23,26)(H,28,29)/t9-,10-,11-,12-,13-/m0/s1
InChIKeyRXHIXTJJQJFTQO-VLJOUNFMSA-N
MW447.56 g/mol
LogP-1.63
Rot. Bonds12

About (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 134824964) has the molecular formula C18H33N5O6S and a molecular weight of 447.56 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID134824964
Molecular FormulaC18H33N5O6S
Molecular Weight447.56 g/mol
Exact Mass447.22
IUPAC Name(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C18H33N5O6S/c1-8(2)6-12(22-14(24)9(3)19)17(27)21-10(4)15(25)20-11(5)16(26)23-13(7-30)18(28)29/h8-13,30H,6-7,19H2,1-5H3,(H,20,25)(H,21,27)(H,22,24)(H,23,26)(H,28,29)/t9-,10-,11-,12-,13-/m0/s1
InChIKeyRXHIXTJJQJFTQO-VLJOUNFMSA-N
XLogP-1.63
TPSA179.72 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 5-1.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 4584163
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175717143
2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid
CID 18692919
2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18218333
(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 134826012
2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid
CID 18234174
2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 22656074
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18232677
2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18233784
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18232887
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18256285
2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 58828187

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid (CID 134824964) is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid is CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is RXHIXTJJQJFTQO-VLJOUNFMSA-N. The full InChI is InChI=1S/C18H33N5O6S/c1-8(2)6-12(22-14(24)9(3)19)17(27)21-10(4)15(25)20-11(5)16(26)23-13(7-30)18(28)29/h8-13,30H,6-7,19H2,1-5H3,(H,20,25)(H,21,27)(H,22,24)(H,23,26)(H,28,29)/t9-,10-,11-,12-,13-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 447.56 g/mol, XLogP of -1.63, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 134824964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).