(2S)-2-amino-5-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid

C15H24N4O9S — CID 20700660

IUPAC(2S)-2-amino-5-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C15H24N4O9S/c16-7(14(25)26)1-3-10(20)18-8(15(27)28)2-4-11(21)19-9(6-29)13(24)17-5-12(22)23/h7-9,29H,1-6,16H2,(H,17,24)(H,18,20)(H,19,21)(H,22,23)(H,25,26)(H,27,28)/t7-,8-,9-/m0/s1
InChIKeyOGLXGJROORSDLD-CIUDSAMLSA-N
MW436.44 g/mol
LogP-2.86
Rot. Bonds14

About (2S)-2-amino-5-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid (PubChem CID 20700660) has the molecular formula C15H24N4O9S and a molecular weight of 436.44 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
PubChem CID20700660
Molecular FormulaC15H24N4O9S
Molecular Weight436.44 g/mol
Exact Mass436.13
IUPAC Name(2S)-2-amino-5-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C15H24N4O9S/c16-7(14(25)26)1-3-10(20)18-8(15(27)28)2-4-11(21)19-9(6-29)13(24)17-5-12(22)23/h7-9,29H,1-6,16H2,(H,17,24)(H,18,20)(H,19,21)(H,22,23)(H,25,26)(H,27,28)/t7-,8-,9-/m0/s1
InChIKeyOGLXGJROORSDLD-CIUDSAMLSA-N
XLogP-2.86
TPSA225.22 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 5-2.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid (CID 20700660) is (2S)-2-amino-5-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?
The InChIKey is OGLXGJROORSDLD-CIUDSAMLSA-N. The full InChI is InChI=1S/C15H24N4O9S/c16-7(14(25)26)1-3-10(20)18-8(15(27)28)2-4-11(21)19-9(6-29)13(24)17-5-12(22)23/h7-9,29H,1-6,16H2,(H,17,24)(H,18,20)(H,19,21)(H,22,23)(H,25,26)(H,27,28)/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid has a molecular weight of 436.44 g/mol, XLogP of -2.86, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 20700660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).