(2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid

C17H16N2O4 — CID 138717560

IUPAC(2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid
SMILESN[C@@H](CC(=O)NC1c2ccccc2Oc2ccccc21)C(=O)O
InChIInChI=1S/C17H16N2O4/c18-12(17(21)22)9-15(20)19-16-10-5-1-3-7-13(10)23-14-8-4-2-6-11(14)16/h1-8,12,16H,9,18H2,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyHEEQJJWHDJTPLU-LBPRGKRZSA-N
MW312.33 g/mol
LogP1.80
Rot. Bonds4

About (2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid

(2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid (PubChem CID 138717560) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is (2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid
PubChem CID138717560
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name(2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid
SMILESN[C@@H](CC(=O)NC1c2ccccc2Oc2ccccc21)C(=O)O
InChIInChI=1S/C17H16N2O4/c18-12(17(21)22)9-15(20)19-16-10-5-1-3-7-13(10)23-14-8-4-2-6-11(14)16/h1-8,12,16H,9,18H2,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyHEEQJJWHDJTPLU-LBPRGKRZSA-N
XLogP1.80
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid;2-amino-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid;9H-xanthen-9-ylurea
CID 161222484
3-(carbamoylamino)-3-(2-methylphenyl)-N-(9H-xanthen-9-yl)propanamide
CID 56547355
3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide
CID 24842931
4-(9H-xanthen-9-ylamino)butanoic acid
CID 60782848
3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid
CID 45357103
sodium;hydride;9H-xanthene-9-carboxylic acid
CID 174314940
2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide
CID 56547329
2-hydroxy-N-(9H-xanthen-9-yl)cyclopentane-1-carboxamide
CID 110014439
2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid
CID 67359772
3-(3-methoxyphenyl)-N-(9H-xanthen-9-yl)propanamide
CID 56547257
2-methylpropyl 4-(9H-xanthen-9-ylcarbamoyl)piperidine-1-carboxylate
CID 56547669
N-[4-[2-oxo-2-(9H-xanthen-9-ylamino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 56547481

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid?
The IUPAC name of (2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid (CID 138717560) is (2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid is N[C@@H](CC(=O)NC1c2ccccc2Oc2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid?
The InChIKey is HEEQJJWHDJTPLU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16N2O4/c18-12(17(21)22)9-15(20)19-16-10-5-1-3-7-13(10)23-14-8-4-2-6-11(14)16/h1-8,12,16H,9,18H2,(H,19,20)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid?
(2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid has a molecular weight of 312.33 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid is sourced from PubChem (CID 138717560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).