[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C12H16N2O5 — CID 19070976

IUPAC[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESO=C(O)NCC(O)C(Cc1ccccc1)NC(=O)O
InChIInChI=1S/C12H16N2O5/c15-10(7-13-11(16)17)9(14-12(18)19)6-8-4-2-1-3-5-8/h1-5,9-10,13-15H,6-7H2,(H,16,17)(H,18,19)
InChIKeyRHXBBBKDUDPJJP-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.49
Rot. Bonds6

About [4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 19070976) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is [4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID19070976
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESO=C(O)NCC(O)C(Cc1ccccc1)NC(=O)O
InChIInChI=1S/C12H16N2O5/c15-10(7-13-11(16)17)9(14-12(18)19)6-8-4-2-1-3-5-8/h1-5,9-10,13-15H,6-7H2,(H,16,17)(H,18,19)
InChIKeyRHXBBBKDUDPJJP-UHFFFAOYSA-N
XLogP0.49
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 20638367
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
[(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69072488
[(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid
CID 68608862
[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745
[(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 68611585
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987
[(2S,3S)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87741183
[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]carbamic acid
CID 70146918
[(2S,3S)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68831704
[(2S,3R)-4-(furan-2-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70143190
[(2S,3R)-3-hydroxy-4-(3-methoxypropylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68608817

Frequently Asked Questions

What is the IUPAC name of [4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 19070976) is [4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is O=C(O)NCC(O)C(Cc1ccccc1)NC(=O)O.
What is the InChIKey of [4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is RHXBBBKDUDPJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c15-10(7-13-11(16)17)9(14-12(18)19)6-8-4-2-1-3-5-8/h1-5,9-10,13-15H,6-7H2,(H,16,17)(H,18,19).
What are the key properties of [4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 268.27 g/mol, XLogP of 0.49, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 19070976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).