(2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid

C13H18N2O5S — CID 107822711

IUPAC(2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
SMILESO=C(CCCNC(=O)c1cccs1)N[C@H](CCO)C(=O)O
InChIInChI=1S/C13H18N2O5S/c16-7-5-9(13(19)20)15-11(17)4-1-6-14-12(18)10-3-2-8-21-10/h2-3,8-9,16H,1,4-7H2,(H,14,18)(H,15,17)(H,19,20)/t9-/m1/s1
InChIKeyXZZZNSLZUGUCDA-SECBINFHSA-N
MW314.36 g/mol
LogP0.21
Rot. Bonds9

About (2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid

(2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid (PubChem CID 107822711) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
PubChem CID107822711
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
SMILESO=C(CCCNC(=O)c1cccs1)N[C@H](CCO)C(=O)O
InChIInChI=1S/C13H18N2O5S/c16-7-5-9(13(19)20)15-11(17)4-1-6-14-12(18)10-3-2-8-21-10/h2-3,8-9,16H,1,4-7H2,(H,14,18)(H,15,17)(H,19,20)/t9-/m1/s1
InChIKeyXZZZNSLZUGUCDA-SECBINFHSA-N
XLogP0.21
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]propanoic acid
CID 80748969
N-[4-[(1-hydroxy-4-methylpentan-3-yl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 103782548
2-[3-(thiophene-2-carbonylamino)propanoylamino]hexanoic acid
CID 43469860
(2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
CID 104964883
N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 78794704
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
(2R)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 107563695
2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid
CID 104682695
N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 51180809
N-[4-[[(4-methylphenyl)-phenylmethyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 55368199
N-[4-(3-hydroxypentylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 115703678
N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 43043080

Frequently Asked Questions

What is the IUPAC name of (2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid?
The IUPAC name of (2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid (CID 107822711) is (2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid.
What is the SMILES notation for (2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid?
The canonical SMILES for (2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid is O=C(CCCNC(=O)c1cccs1)N[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid?
The InChIKey is XZZZNSLZUGUCDA-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N2O5S/c16-7-5-9(13(19)20)15-11(17)4-1-6-14-12(18)10-3-2-8-21-10/h2-3,8-9,16H,1,4-7H2,(H,14,18)(H,15,17)(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid?
(2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.21, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid is sourced from PubChem (CID 107822711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).