(2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide

C16H22ClN3O3 — CID 6610326

IUPAC(2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-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(=O)CCl
InChIInChI=1S/C16H22ClN3O3/c1-10(18)15(22)19-11(2)16(23)20-13(14(21)9-17)8-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9,18H2,1-2H3,(H,19,22)(H,20,23)/t10-,11-,13-/m0/s1
InChIKeyONICONPPGVXITG-GVXVVHGQSA-N
MW339.82 g/mol
LogP0.37
Rot. Bonds8

About (2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide (PubChem CID 6610326) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide
PubChem CID6610326
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-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(=O)CCl
InChIInChI=1S/C16H22ClN3O3/c1-10(18)15(22)19-11(2)16(23)20-13(14(21)9-17)8-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9,18H2,1-2H3,(H,19,22)(H,20,23)/t10-,11-,13-/m0/s1
InChIKeyONICONPPGVXITG-GVXVVHGQSA-N
XLogP0.37
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide (CID 6610326) is (2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-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(=O)CCl.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide?
The InChIKey is ONICONPPGVXITG-GVXVVHGQSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-10(18)15(22)19-11(2)16(23)20-13(14(21)9-17)8-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9,18H2,1-2H3,(H,19,22)(H,20,23)/t10-,11-,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide?
(2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide has a molecular weight of 339.82 g/mol, XLogP of 0.37, 8 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)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 6610326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).