(2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid

C14H19NO6 — CID 40548603

IUPAC(2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC[C@@H](O)COc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO6/c16-10(9-21-11-4-2-1-3-5-11)8-15-12(14(19)20)6-7-13(17)18/h1-5,10,12,15-16H,6-9H2,(H,17,18)(H,19,20)/t10-,12+/m1/s1
InChIKeyHDJZTXKMGAZXGD-PWSUYJOCSA-N
MW297.31 g/mol
LogP0.33
Rot. Bonds10

About (2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid

(2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid (PubChem CID 40548603) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid
PubChem CID40548603
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name(2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC[C@@H](O)COc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO6/c16-10(9-21-11-4-2-1-3-5-11)8-15-12(14(19)20)6-7-13(17)18/h1-5,10,12,15-16H,6-9H2,(H,17,18)(H,19,20)/t10-,12+/m1/s1
InChIKeyHDJZTXKMGAZXGD-PWSUYJOCSA-N
XLogP0.33
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 40548644
(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 40548634
(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propanoic acid
CID 40543805
(2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid
CID 51412077
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid
CID 3304910
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
2-[(2-hydroxy-3-trihydroxysilylperoxypropyl)amino]pentanedioic acid
CID 175525005
2-[(2-hydroxy-3-phenoxypropyl)amino]-N-methylpropanamide
CID 54950769
1-(iodoamino)-3-phenoxypropan-2-ol
CID 89357647
benzyl N-[(2R)-2-hydroxy-3-phenoxypropyl]carbamate
CID 102235547
(2S)-2-(phenacylamino)pentanedioic acid
CID 151542302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid (CID 40548603) is (2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC[C@@H](O)COc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid?
The InChIKey is HDJZTXKMGAZXGD-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H19NO6/c16-10(9-21-11-4-2-1-3-5-11)8-15-12(14(19)20)6-7-13(17)18/h1-5,10,12,15-16H,6-9H2,(H,17,18)(H,19,20)/t10-,12+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid?
(2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid has a molecular weight of 297.31 g/mol, XLogP of 0.33, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid is sourced from PubChem (CID 40548603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).