(S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propionylamino)-3-methyl-pentylamino]-3-methyl-pentanoylamino}-4-hydroxy-butyric acid

C19H38N4O5S — CID 10478073

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid
SMILESCCC(C)[C@@H](CN[C@@H](C(C)CC)C(=O)N[C@@H](CCO)C(=O)O)NC(=O)[C@H](CS)N
InChIInChI=1S/C19H38N4O5S/c1-5-11(3)15(23-17(25)13(20)10-29)9-21-16(12(4)6-2)18(26)22-14(7-8-24)19(27)28/h11-16,21,24,29H,5-10,20H2,1-4H3,(H,22,26)(H,23,25)(H,27,28)/t11?,12?,13-,14-,15+,16-/m0/s1
InChIKeyRAJFQSRCAGFUNS-IYOFQHLXSA-N
MW434.60 g/mol
LogP-1.60
Rot. Bonds15

About (S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propionylamino)-3-methyl-pentylamino]-3-methyl-pentanoylamino}-4-hydroxy-butyric acid

(S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propionylamino)-3-methyl-pentylamino]-3-methyl-pentanoylamino}-4-hydroxy-butyric acid (PubChem CID 10478073) has the molecular formula C19H38N4O5S and a molecular weight of 434.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propionylamino)-3-methyl-pentylamino]-3-methyl-pentanoylamino}-4-hydroxy-butyric acid
PubChem CID10478073
Molecular FormulaC19H38N4O5S
Molecular Weight434.60 g/mol
Exact Mass434.26
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid
SMILESCCC(C)[C@@H](CN[C@@H](C(C)CC)C(=O)N[C@@H](CCO)C(=O)O)NC(=O)[C@H](CS)N
InChIInChI=1S/C19H38N4O5S/c1-5-11(3)15(23-17(25)13(20)10-29)9-21-16(12(4)6-2)18(26)22-14(7-8-24)19(27)28/h11-16,21,24,29H,5-10,20H2,1-4H3,(H,22,26)(H,23,25)(H,27,28)/t11?,12?,13-,14-,15+,16-/m0/s1
InChIKeyRAJFQSRCAGFUNS-IYOFQHLXSA-N
XLogP-1.60
TPSA155.00 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity523

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 5-1.60
H-Bond Donors ≤ 57
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 (S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propionylamino)-3-methyl-pentylamino]-3-methyl-pentanoylamino}-4-hydroxy-butyric acid?
The IUPAC name of (S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propionylamino)-3-methyl-pentylamino]-3-methyl-pentanoylamino}-4-hydroxy-butyric acid (CID 10478073) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propionylamino)-3-methyl-pentylamino]-3-methyl-pentanoylamino}-4-hydroxy-butyric acid?
The canonical SMILES for (S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propionylamino)-3-methyl-pentylamino]-3-methyl-pentanoylamino}-4-hydroxy-butyric acid is CCC(C)[C@@H](CN[C@@H](C(C)CC)C(=O)N[C@@H](CCO)C(=O)O)NC(=O)[C@H](CS)N.
What is the InChIKey of (S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propionylamino)-3-methyl-pentylamino]-3-methyl-pentanoylamino}-4-hydroxy-butyric acid?
The InChIKey is RAJFQSRCAGFUNS-IYOFQHLXSA-N. The full InChI is InChI=1S/C19H38N4O5S/c1-5-11(3)15(23-17(25)13(20)10-29)9-21-16(12(4)6-2)18(26)22-14(7-8-24)19(27)28/h11-16,21,24,29H,5-10,20H2,1-4H3,(H,22,26)(H,23,25)(H,27,28)/t11?,12?,13-,14-,15+,16-/m0/s1.
What are the key properties of (S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propionylamino)-3-methyl-pentylamino]-3-methyl-pentanoylamino}-4-hydroxy-butyric acid?
(S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propionylamino)-3-methyl-pentylamino]-3-methyl-pentanoylamino}-4-hydroxy-butyric acid has a molecular weight of 434.60 g/mol, XLogP of -1.60, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propionylamino)-3-methyl-pentylamino]-3-methyl-pentanoylamino}-4-hydroxy-butyric acid is sourced from PubChem (CID 10478073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).