(2R,4R)-2-amino-4-(thiophen-2-ylmethyl)pentanedioic acid

C10H13NO4S — CID 10977651

IUPAC(2R,4R)-2-amino-4-(thiophen-2-ylmethyl)pentanedioic acid
SMILESN[C@H](C[C@H](Cc1cccs1)C(=O)O)C(=O)O
InChIInChI=1S/C10H13NO4S/c11-8(10(14)15)5-6(9(12)13)4-7-2-1-3-16-7/h1-3,6,8H,4-5,11H2,(H,12,13)(H,14,15)/t6-,8+/m0/s1
InChIKeyQPCTVZJQDKALPA-POYBYMJQSA-N
MW243.28 g/mol
LogP0.79
Rot. Bonds6

About (2R,4R)-2-amino-4-(thiophen-2-ylmethyl)pentanedioic acid

(2R,4R)-2-amino-4-(thiophen-2-ylmethyl)pentanedioic acid (PubChem CID 10977651) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is (2R,4R)-2-amino-4-(thiophen-2-ylmethyl)pentanedioic acid.

Molecular Properties

Compound Name(2R,4R)-2-amino-4-(thiophen-2-ylmethyl)pentanedioic acid
PubChem CID10977651
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name(2R,4R)-2-amino-4-(thiophen-2-ylmethyl)pentanedioic acid
SMILESN[C@H](C[C@H](Cc1cccs1)C(=O)O)C(=O)O
InChIInChI=1S/C10H13NO4S/c11-8(10(14)15)5-6(9(12)13)4-7-2-1-3-16-7/h1-3,6,8H,4-5,11H2,(H,12,13)(H,14,15)/t6-,8+/m0/s1
InChIKeyQPCTVZJQDKALPA-POYBYMJQSA-N
XLogP0.79
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-amino-4-(thiophen-2-ylmethyl)pentanedioic acid?
The IUPAC name of (2R,4R)-2-amino-4-(thiophen-2-ylmethyl)pentanedioic acid (CID 10977651) is (2R,4R)-2-amino-4-(thiophen-2-ylmethyl)pentanedioic acid.
What is the SMILES notation for (2R,4R)-2-amino-4-(thiophen-2-ylmethyl)pentanedioic acid?
The canonical SMILES for (2R,4R)-2-amino-4-(thiophen-2-ylmethyl)pentanedioic acid is N[C@H](C[C@H](Cc1cccs1)C(=O)O)C(=O)O.
What is the InChIKey of (2R,4R)-2-amino-4-(thiophen-2-ylmethyl)pentanedioic acid?
The InChIKey is QPCTVZJQDKALPA-POYBYMJQSA-N. The full InChI is InChI=1S/C10H13NO4S/c11-8(10(14)15)5-6(9(12)13)4-7-2-1-3-16-7/h1-3,6,8H,4-5,11H2,(H,12,13)(H,14,15)/t6-,8+/m0/s1.
What are the key properties of (2R,4R)-2-amino-4-(thiophen-2-ylmethyl)pentanedioic acid?
(2R,4R)-2-amino-4-(thiophen-2-ylmethyl)pentanedioic acid has a molecular weight of 243.28 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-amino-4-(thiophen-2-ylmethyl)pentanedioic acid is sourced from PubChem (CID 10977651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).