(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid

C18H33N5O6S3 — CID 175731114

IUPAC(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid
SMILESCN(CC(=O)N[C@@H](CCS)C(=O)O)C(=O)[C@H](CCS)NC(=O)CN(C)C(=O)[C@@H](N)CCS
InChIInChI=1S/C18H33N5O6S3/c1-22(16(26)11(19)3-6-30)9-14(24)20-12(4-7-31)17(27)23(2)10-15(25)21-13(5-8-32)18(28)29/h11-13,30-32H,3-10,19H2,1-2H3,(H,20,24)(H,21,25)(H,28,29)/t11-,12-,13-/m0/s1
InChIKeySMFYAWNINLLGEJ-AVGNSLFASA-N
MW511.69 g/mol
LogP-1.76
Rot. Bonds15

About (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid

(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid (PubChem CID 175731114) has the molecular formula C18H33N5O6S3 and a molecular weight of 511.69 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid
PubChem CID175731114
Molecular FormulaC18H33N5O6S3
Molecular Weight511.69 g/mol
Exact Mass511.16
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid
SMILESCN(CC(=O)N[C@@H](CCS)C(=O)O)C(=O)[C@H](CCS)NC(=O)CN(C)C(=O)[C@@H](N)CCS
InChIInChI=1S/C18H33N5O6S3/c1-22(16(26)11(19)3-6-30)9-14(24)20-12(4-7-31)17(27)23(2)10-15(25)21-13(5-8-32)18(28)29/h11-13,30-32H,3-10,19H2,1-2H3,(H,20,24)(H,21,25)(H,28,29)/t11-,12-,13-/m0/s1
InChIKeySMFYAWNINLLGEJ-AVGNSLFASA-N
XLogP-1.76
TPSA162.14 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 5-1.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[(2S)-2-amino-4-(dodecanoylamino)butanoyl]-methylamino]acetyl]amino]butanedioic acid
CID 11705789
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid
CID 11148435
(2S)-2-[[2-(dimethylamino)acetyl]amino]pentanoic acid
CID 107564391
(2R)-2-amino-N-[2-(ethylamino)-2-oxoethyl]-N-methylpentanamide
CID 103795683
(2S)-2-amino-4-sulfanylbutanoic acid
CID 87178469
2-amino-4-sulfanylbutanoic acid
CID 778
2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid
CID 89495807
(2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 58468427
(2S)-2-aminopropanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 87099321
(2S)-2-amino-N,4-dimethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pentanamide
CID 61165022
(2R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]hexanedioic acid
CID 107831537
(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid
CID 61152892

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid (CID 175731114) is (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid is CN(CC(=O)N[C@@H](CCS)C(=O)O)C(=O)[C@H](CCS)NC(=O)CN(C)C(=O)[C@@H](N)CCS.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid?
The InChIKey is SMFYAWNINLLGEJ-AVGNSLFASA-N. The full InChI is InChI=1S/C18H33N5O6S3/c1-22(16(26)11(19)3-6-30)9-14(24)20-12(4-7-31)17(27)23(2)10-15(25)21-13(5-8-32)18(28)29/h11-13,30-32H,3-10,19H2,1-2H3,(H,20,24)(H,21,25)(H,28,29)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid?
(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid has a molecular weight of 511.69 g/mol, XLogP of -1.76, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 175731114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).