(2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-3-ethoxycarbonylsulfanyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid

C12H20N4O8S — CID 153389261

IUPAC(2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-3-ethoxycarbonylsulfanyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid
SMILESCCOC(=O)SC[C@H](NC(=O)NC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C12H20N4O8S/c1-2-24-12(23)25-5-7(9(19)14-4-8(17)18)16-11(22)15-3-6(13)10(20)21/h6-7H,2-5,13H2,1H3,(H,14,19)(H,17,18)(H,20,21)(H2,15,16,22)/t6-,7-/m0/s1
InChIKeyXHLAPOVVOPYSFR-BQBZGAKWSA-N
MW380.38 g/mol
LogP-1.84
Rot. Bonds10

About (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-3-ethoxycarbonylsulfanyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid

(2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-3-ethoxycarbonylsulfanyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid (PubChem CID 153389261) has the molecular formula C12H20N4O8S and a molecular weight of 380.38 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-3-ethoxycarbonylsulfanyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-3-ethoxycarbonylsulfanyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid
PubChem CID153389261
Molecular FormulaC12H20N4O8S
Molecular Weight380.38 g/mol
Exact Mass380.10
IUPAC Name(2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-3-ethoxycarbonylsulfanyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid
SMILESCCOC(=O)SC[C@H](NC(=O)NC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C12H20N4O8S/c1-2-24-12(23)25-5-7(9(19)14-4-8(17)18)16-11(22)15-3-6(13)10(20)21/h6-7H,2-5,13H2,1H3,(H,14,19)(H,17,18)(H,20,21)(H2,15,16,22)/t6-,7-/m0/s1
InChIKeyXHLAPOVVOPYSFR-BQBZGAKWSA-N
XLogP-1.84
TPSA197.15 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.38
LogP ≤ 5-1.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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)-2-amino-3-[[(2R)-1-(carboxymethylamino)-3-ethoxycarbonylsulfanyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-3-ethoxycarbonylsulfanyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid (CID 153389261) is (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-3-ethoxycarbonylsulfanyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-3-ethoxycarbonylsulfanyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-3-ethoxycarbonylsulfanyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid is CCOC(=O)SC[C@H](NC(=O)NC[C@H](N)C(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-3-ethoxycarbonylsulfanyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid?
The InChIKey is XHLAPOVVOPYSFR-BQBZGAKWSA-N. The full InChI is InChI=1S/C12H20N4O8S/c1-2-24-12(23)25-5-7(9(19)14-4-8(17)18)16-11(22)15-3-6(13)10(20)21/h6-7H,2-5,13H2,1H3,(H,14,19)(H,17,18)(H,20,21)(H2,15,16,22)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-3-ethoxycarbonylsulfanyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid?
(2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-3-ethoxycarbonylsulfanyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid has a molecular weight of 380.38 g/mol, XLogP of -1.84, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-3-ethoxycarbonylsulfanyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 153389261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).