(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid

C12H15NO5 — CID 853484

IUPAC(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO5/c1-8(14)10(11(15)16)13-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,17)(H,15,16)/t8-,10+/m0/s1
InChIKeyIPJUIRDNBFZGQN-WCBMZHEXSA-N
MW253.25 g/mol
LogP0.75
Rot. Bonds5

About (2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid

(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 853484) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID853484
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO5/c1-8(14)10(11(15)16)13-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,17)(H,15,16)/t8-,10+/m0/s1
InChIKeyIPJUIRDNBFZGQN-WCBMZHEXSA-N
XLogP0.75
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid (CID 853484) is (2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid is C[C@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is IPJUIRDNBFZGQN-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H15NO5/c1-8(14)10(11(15)16)13-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,17)(H,15,16)/t8-,10+/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid?
(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 853484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).