(2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid

C11H18N4O7S — CID 147905197

IUPAC(2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid
SMILESCC(=O)SC[C@H](NC(=O)NC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C11H18N4O7S/c1-5(16)23-4-7(9(19)13-3-8(17)18)15-11(22)14-2-6(12)10(20)21/h6-7H,2-4,12H2,1H3,(H,13,19)(H,17,18)(H,20,21)(H2,14,15,22)/t6-,7-/m0/s1
InChIKeyIFAWGGUPTCRFMY-BQBZGAKWSA-N
MW350.35 g/mol
LogP-2.45
Rot. Bonds9

About (2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid

(2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid (PubChem CID 147905197) has the molecular formula C11H18N4O7S and a molecular weight of 350.35 g/mol. Its IUPAC name is (2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid
PubChem CID147905197
Molecular FormulaC11H18N4O7S
Molecular Weight350.35 g/mol
Exact Mass350.09
IUPAC Name(2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid
SMILESCC(=O)SC[C@H](NC(=O)NC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C11H18N4O7S/c1-5(16)23-4-7(9(19)13-3-8(17)18)15-11(22)14-2-6(12)10(20)21/h6-7H,2-4,12H2,1H3,(H,13,19)(H,17,18)(H,20,21)(H2,14,15,22)/t6-,7-/m0/s1
InChIKeyIFAWGGUPTCRFMY-BQBZGAKWSA-N
XLogP-2.45
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.35
LogP ≤ 5-2.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid?
The IUPAC name of (2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid (CID 147905197) is (2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid.
What is the SMILES notation for (2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid?
The canonical SMILES for (2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid is CC(=O)SC[C@H](NC(=O)NC[C@H](N)C(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of (2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid?
The InChIKey is IFAWGGUPTCRFMY-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H18N4O7S/c1-5(16)23-4-7(9(19)13-3-8(17)18)15-11(22)14-2-6(12)10(20)21/h6-7H,2-4,12H2,1H3,(H,13,19)(H,17,18)(H,20,21)(H2,14,15,22)/t6-,7-/m0/s1.
What are the key properties of (2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid?
(2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid has a molecular weight of 350.35 g/mol, XLogP of -2.45, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid is sourced from PubChem (CID 147905197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).