(2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide

C14H20N2O3 — CID 158713840

IUPAC(2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C14H20N2O3/c1-9(15)14(19)16-10(2)13(18)7-11-3-5-12(8-17)6-4-11/h3-6,9-10,17H,7-8,15H2,1-2H3,(H,16,19)/t9-,10-/m0/s1
InChIKeyNMGWCQAFAWQYQN-UWVGGRQHSA-N
MW264.33 g/mol
LogP0.14
Rot. Bonds6

About (2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide (PubChem CID 158713840) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide
PubChem CID158713840
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C14H20N2O3/c1-9(15)14(19)16-10(2)13(18)7-11-3-5-12(8-17)6-4-11/h3-6,9-10,17H,7-8,15H2,1-2H3,(H,16,19)/t9-,10-/m0/s1
InChIKeyNMGWCQAFAWQYQN-UWVGGRQHSA-N
XLogP0.14
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide
CID 103691721
(2R)-2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]propanamide
CID 107231247
(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide;methanol;molecular hydrogen
CID 142530006
N-[4-(4-hydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 22239429
(2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 157276797
(3-oxo-4-phenylbutan-2-yl)carbamic acid
CID 67239937
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 23195525
2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;hydrochloride
CID 88920207
3-(methylamino)-1-(4-methylphenyl)butan-2-one
CID 116565005
(4-nitrophenyl) carbonochloridate;prop-2-enyl (3S)-3-[[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-4-methyl-3-[[(2S)-4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate
CID 161043533
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18239985
(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 92840389

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide (CID 158713840) is (2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide is C[C@H](N)C(=O)N[C@@H](C)C(=O)Cc1ccc(CO)cc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide?
The InChIKey is NMGWCQAFAWQYQN-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(15)14(19)16-10(2)13(18)7-11-3-5-12(8-17)6-4-11/h3-6,9-10,17H,7-8,15H2,1-2H3,(H,16,19)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide?
(2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide has a molecular weight of 264.33 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide is sourced from PubChem (CID 158713840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).