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

C16H23ClN3O3+ — CID 7016104

IUPAC[(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium
SMILESC[C@H]([NH3+])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)/p+1/t10-,11-,13-/m0/s1
InChIKeyONICONPPGVXITG-GVXVVHGQSA-O
MW340.83 g/mol
LogP-0.34
Rot. Bonds8

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

[(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium (PubChem CID 7016104) has the molecular formula C16H23ClN3O3+ and a molecular weight of 340.83 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium
PubChem CID7016104
Molecular FormulaC16H23ClN3O3+
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC Name[(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium
SMILESC[C@H]([NH3+])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)/p+1/t10-,11-,13-/m0/s1
InChIKeyONICONPPGVXITG-GVXVVHGQSA-O
XLogP-0.34
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 134824756
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
CID 18391315
(2S)-1-acetyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10254514
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 7019953
N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide
CID 75966680
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
2-(chloroamino)-N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 89079838
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 175809677
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 101012552
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 6992494

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium (CID 7016104) is [(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium is C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl.
What is the InChIKey of [(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium?
The InChIKey is ONICONPPGVXITG-GVXVVHGQSA-O. 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)/p+1/t10-,11-,13-/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium?
[(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium has a molecular weight of 340.83 g/mol, XLogP of -0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 7016104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).