(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid

C19H38N4O5S — CID 18654418

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid
SMILESCC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)N[C@H](C(=O)N[C@@H](CCO)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C19H38N4O5S/c1-5-11(3)15(21-9-13(20)10-29)17(25)23-16(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
InChIKeyNJTSSBCQLOFUHQ-IATJYDTKSA-N
MW434.60 g/mol
LogP-0.27
Rot. Bonds15

About (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid (PubChem CID 18654418) has the molecular formula C19H38N4O5S and a molecular weight of 434.60 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid
PubChem CID18654418
Molecular FormulaC19H38N4O5S
Molecular Weight434.60 g/mol
Exact Mass434.26
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid
SMILESCC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)N[C@H](C(=O)N[C@@H](CCO)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C19H38N4O5S/c1-5-11(3)15(21-9-13(20)10-29)17(25)23-16(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
InChIKeyNJTSSBCQLOFUHQ-IATJYDTKSA-N
XLogP-0.27
TPSA153.78 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 5-0.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid (CID 18654418) is (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid is CC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)N[C@H](C(=O)N[C@@H](CCO)C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is NJTSSBCQLOFUHQ-IATJYDTKSA-N. The full InChI is InChI=1S/C19H38N4O5S/c1-5-11(3)15(21-9-13(20)10-29)17(25)23-16(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 (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 434.60 g/mol, XLogP of -0.27, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 18654418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).