(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid

C16H29N5O6 — CID 102528239

IUPAC(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C16H29N5O6/c1-8(2)5-11(21-14(24)9(3)17)15(25)19-6-12(22)18-7-13(23)20-10(4)16(26)27/h8-11H,5-7,17H2,1-4H3,(H,18,22)(H,19,25)(H,20,23)(H,21,24)(H,26,27)/t9-,10-,11-/m0/s1
InChIKeyYZSKJZPQAOSOSN-DCAQKATOSA-N
MW387.44 g/mol
LogP-2.31
Rot. Bonds11

About (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid

(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 102528239) has the molecular formula C16H29N5O6 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid
PubChem CID102528239
Molecular FormulaC16H29N5O6
Molecular Weight387.44 g/mol
Exact Mass387.21
IUPAC Name(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C16H29N5O6/c1-8(2)5-11(21-14(24)9(3)17)15(25)19-6-12(22)18-7-13(23)20-10(4)16(26)27/h8-11H,5-7,17H2,1-4H3,(H,18,22)(H,19,25)(H,20,23)(H,21,24)(H,26,27)/t9-,10-,11-/m0/s1
InChIKeyYZSKJZPQAOSOSN-DCAQKATOSA-N
XLogP-2.31
TPSA179.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 5-2.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18236706
2-[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]propanoylamino]propanoic acid
CID 22008190
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]propanoic acid
CID 18235107
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
CID 18237478
(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 134826012
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoic acid
CID 11633185
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18487703
2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 10121570
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 10284749
(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 11685916
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18748092
(3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175941602

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid (CID 102528239) is (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid?
The InChIKey is YZSKJZPQAOSOSN-DCAQKATOSA-N. The full InChI is InChI=1S/C16H29N5O6/c1-8(2)5-11(21-14(24)9(3)17)15(25)19-6-12(22)18-7-13(23)20-10(4)16(26)27/h8-11H,5-7,17H2,1-4H3,(H,18,22)(H,19,25)(H,20,23)(H,21,24)(H,26,27)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid?
(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 387.44 g/mol, XLogP of -2.31, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 102528239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).