(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

C14H27N3O4S — CID 145454808

IUPAC(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H27N3O4S/c1-7(2)5-10(16-12(18)9(15)6-22)13(19)17-11(8(3)4)14(20)21/h7-11,22H,5-6,15H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t9-,10-,11-/m0/s1
InChIKeyOHLLDUNVMPPUMD-DCAQKATOSA-N
MW333.45 g/mol
LogP-0.00
Rot. Bonds9

About (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 145454808) has the molecular formula C14H27N3O4S and a molecular weight of 333.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID145454808
Molecular FormulaC14H27N3O4S
Molecular Weight333.45 g/mol
Exact Mass333.17
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H27N3O4S/c1-7(2)5-10(16-12(18)9(15)6-22)13(19)17-11(8(3)4)14(20)21/h7-11,22H,5-6,15H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t9-,10-,11-/m0/s1
InChIKeyOHLLDUNVMPPUMD-DCAQKATOSA-N
XLogP-0.00
TPSA121.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 5-0.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18260690
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18261089
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18259093
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18255762
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18302149
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18256285
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18260687
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18262374
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 22702670
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18260869
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18306366
(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 11285032

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 145454808) is (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is OHLLDUNVMPPUMD-DCAQKATOSA-N. The full InChI is InChI=1S/C14H27N3O4S/c1-7(2)5-10(16-12(18)9(15)6-22)13(19)17-11(8(3)4)14(20)21/h7-11,22H,5-6,15H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 333.45 g/mol, XLogP of -0.00, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 145454808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).