(2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide

C16H25N3O3 — CID 46937118

IUPAC(2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](C)O
InChIInChI=1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1
InChIKeyCPAOOGAUUDSJCS-FMSGJZPZSA-N
MW307.39 g/mol
LogP-0.05
Rot. Bonds7

About (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide (PubChem CID 46937118) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide
PubChem CID46937118
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](C)O
InChIInChI=1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1
InChIKeyCPAOOGAUUDSJCS-FMSGJZPZSA-N
XLogP-0.05
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide (CID 46937118) is (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide is C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](C)O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide?
The InChIKey is CPAOOGAUUDSJCS-FMSGJZPZSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide?
(2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide has a molecular weight of 307.39 g/mol, XLogP of -0.05, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 46937118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).