(2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid

C15H19NO6 — CID 67577410

IUPAC(2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NCCC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO6/c17-13(18)7-6-12(15(20)21)16-9-8-14(19)22-10-11-4-2-1-3-5-11/h1-5,12,16H,6-10H2,(H,17,18)(H,20,21)/t12-/m0/s1
InChIKeyJIVACDJXIAFZNQ-LBPRGKRZSA-N
MW309.32 g/mol
LogP1.03
Rot. Bonds10

About (2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid

(2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid (PubChem CID 67577410) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid
PubChem CID67577410
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name(2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NCCC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO6/c17-13(18)7-6-12(15(20)21)16-9-8-14(19)22-10-11-4-2-1-3-5-11/h1-5,12,16H,6-10H2,(H,17,18)(H,20,21)/t12-/m0/s1
InChIKeyJIVACDJXIAFZNQ-LBPRGKRZSA-N
XLogP1.03
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(carbamoylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 174272208
(2S)-4-hydroxy-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid
CID 166706316
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 131739350
2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid
CID 78046840
2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid
CID 123728829
(4S)-4-(methylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 59366990
5-oxo-5-phenylmethoxy-2-(propan-2-yloxycarbonylamino)pentanoic acid
CID 143664209
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
5-O-benzyl 1-O-methyl 2-formamidopentanedioate
CID 143275903
2-(3-phenylmethoxypropylamino)nonanedioic acid
CID 20563086
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid
CID 70073749

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid (CID 67577410) is (2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid is O=C(O)CC[C@H](NCCC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid?
The InChIKey is JIVACDJXIAFZNQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO6/c17-13(18)7-6-12(15(20)21)16-9-8-14(19)22-10-11-4-2-1-3-5-11/h1-5,12,16H,6-10H2,(H,17,18)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid?
(2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid has a molecular weight of 309.32 g/mol, XLogP of 1.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid is sourced from PubChem (CID 67577410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).