(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid

C10H10INO4 — CID 126547050

IUPAC(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
SMILESO=C(N[C@@H](I)C(=O)O)OCc1ccccc1
InChIInChI=1S/C10H10INO4/c11-8(9(13)14)12-10(15)16-6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,15)(H,13,14)/t8-/m1/s1
InChIKeyPSAIOKHZWJNCBQ-MRVPVSSYSA-N
MW335.10 g/mol
LogP1.76
Rot. Bonds4

About (2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid

(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 126547050) has the molecular formula C10H10INO4 and a molecular weight of 335.10 g/mol. Its IUPAC name is (2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
PubChem CID126547050
Molecular FormulaC10H10INO4
Molecular Weight335.10 g/mol
Exact Mass334.97
IUPAC Name(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
SMILESO=C(N[C@@H](I)C(=O)O)OCc1ccccc1
InChIInChI=1S/C10H10INO4/c11-8(9(13)14)12-10(15)16-6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,15)(H,13,14)/t8-/m1/s1
InChIKeyPSAIOKHZWJNCBQ-MRVPVSSYSA-N
XLogP1.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.10
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2R,3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 15839659
(2S,3R)-2-amino-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 25136290
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
benzyl N-[(1S,2S)-2-amino-1,2-diphenylethyl]carbamate
CID 139989757
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid?
The IUPAC name of (2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid (CID 126547050) is (2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for (2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid?
The canonical SMILES for (2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid is O=C(N[C@@H](I)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid?
The InChIKey is PSAIOKHZWJNCBQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H10INO4/c11-8(9(13)14)12-10(15)16-6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,15)(H,13,14)/t8-/m1/s1.
What are the key properties of (2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid?
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 335.10 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 126547050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).