2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid

C13H22N4O6S — CID 157048749

IUPAC2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
SMILESCSCC[C@H](NC=O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C13H22N4O6S/c1-8(12(22)15-5-10(19)14-6-11(20)21)17-13(23)9(16-7-18)3-4-24-2/h7-9H,3-6H2,1-2H3,(H,14,19)(H,15,22)(H,16,18)(H,17,23)(H,20,21)/t8-,9-/m0/s1
InChIKeyJTYCNLZSYLCXRI-IUCAKERBSA-N
MW362.41 g/mol
LogP-2.32
Rot. Bonds12

About 2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid (PubChem CID 157048749) has the molecular formula C13H22N4O6S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
PubChem CID157048749
Molecular FormulaC13H22N4O6S
Molecular Weight362.41 g/mol
Exact Mass362.13
IUPAC Name2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
SMILESCSCC[C@H](NC=O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C13H22N4O6S/c1-8(12(22)15-5-10(19)14-6-11(20)21)17-13(23)9(16-7-18)3-4-24-2/h7-9H,3-6H2,1-2H3,(H,14,19)(H,15,22)(H,16,18)(H,17,23)(H,20,21)/t8-,9-/m0/s1
InChIKeyJTYCNLZSYLCXRI-IUCAKERBSA-N
XLogP-2.32
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 5-2.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 6571932
2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid
CID 146414402
2-[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]acetic acid
CID 18307057
methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen
CID 171838361
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 71442645
2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetic acid
CID 7019095
N-[2-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanyl-2-[[2-(propanoylamino)acetyl]amino]butanamide
CID 176574746
2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 101151663
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 90473799
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 129449960
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 18313284
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 22652324

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid (CID 157048749) is 2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid is CSCC[C@H](NC=O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is JTYCNLZSYLCXRI-IUCAKERBSA-N. The full InChI is InChI=1S/C13H22N4O6S/c1-8(12(22)15-5-10(19)14-6-11(20)21)17-13(23)9(16-7-18)3-4-24-2/h7-9H,3-6H2,1-2H3,(H,14,19)(H,15,22)(H,16,18)(H,17,23)(H,20,21)/t8-,9-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 362.41 g/mol, XLogP of -2.32, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 157048749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).