(2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid

C15H23NO4 — CID 51412077

IUPAC(2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC[C@H](O)COc1ccccc1)C(=O)O
InChIInChI=1S/C15H23NO4/c1-3-11(2)14(15(18)19)16-9-12(17)10-20-13-7-5-4-6-8-13/h4-8,11-12,14,16-17H,3,9-10H2,1-2H3,(H,18,19)/t11-,12-,14-/m0/s1
InChIKeyIHBAUVMCNCGAPL-OBJOEFQTSA-N
MW281.35 g/mol
LogP1.52
Rot. Bonds9

About (2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid (PubChem CID 51412077) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid
PubChem CID51412077
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC[C@H](O)COc1ccccc1)C(=O)O
InChIInChI=1S/C15H23NO4/c1-3-11(2)14(15(18)19)16-9-12(17)10-20-13-7-5-4-6-8-13/h4-8,11-12,14,16-17H,3,9-10H2,1-2H3,(H,18,19)/t11-,12-,14-/m0/s1
InChIKeyIHBAUVMCNCGAPL-OBJOEFQTSA-N
XLogP1.52
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propanoic acid
CID 40543805
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
2-[(2-hydroxy-3-phenoxypropyl)amino]-N-methylpropanamide
CID 54950769
1-(butan-2-ylamino)-3-(4-phenylphenoxy)propan-2-ol
CID 44785149
1-(hexan-2-ylamino)-3-phenoxypropan-2-ol
CID 54196507
1-(1-methylsulfonylpropan-2-ylamino)-3-phenoxypropan-2-ol
CID 64642817
(2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid
CID 40548603
(2R)-1-(2-ethylphenoxy)-3-[[(2S)-1-phenoxypropan-2-yl]amino]propan-2-ol
CID 125487724
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
1-phenoxy-3-[[(1S)-1-pyridin-2-ylethyl]amino]propan-2-ol
CID 81402245
2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 103913988

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid (CID 51412077) is (2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC[C@H](O)COc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid?
The InChIKey is IHBAUVMCNCGAPL-OBJOEFQTSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-11(2)14(15(18)19)16-9-12(17)10-20-13-7-5-4-6-8-13/h4-8,11-12,14,16-17H,3,9-10H2,1-2H3,(H,18,19)/t11-,12-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 51412077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).