(2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C23H30ClN3O4 — CID 25176982

IUPAC(2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)[C@@H](Cl)C(=O)NO
InChIInChI=1S/C23H30ClN3O4/c1-4-25-22(29)19(13-15-9-10-16-7-5-6-8-17(16)12-15)26-21(28)18(11-14(2)3)20(24)23(30)27-31/h5-10,12,14,18-20,31H,4,11,13H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t18-,19+,20-/m1/s1
InChIKeyMPGGVMKKERLSOO-HSALFYBXSA-N
MW447.96 g/mol
LogP2.78
Rot. Bonds10

About (2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

(2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 25176982) has the molecular formula C23H30ClN3O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is (2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
PubChem CID25176982
Molecular FormulaC23H30ClN3O4
Molecular Weight447.96 g/mol
Exact Mass447.19
IUPAC Name(2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)[C@@H](Cl)C(=O)NO
InChIInChI=1S/C23H30ClN3O4/c1-4-25-22(29)19(13-15-9-10-16-7-5-6-8-17(16)12-15)26-21(28)18(11-14(2)3)20(24)23(30)27-31/h5-10,12,14,18-20,31H,4,11,13H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t18-,19+,20-/m1/s1
InChIKeyMPGGVMKKERLSOO-HSALFYBXSA-N
XLogP2.78
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid
CID 89342881
(2R)-N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 87854627
sodium 4-[(2S)-3-(furan-2-yl)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-oxopropyl]benzenesulfonate
CID 23689050
sodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate
CID 23693616
N'-hydroxy-N-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 87854664
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 69487120
N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(naphthalen-2-ylmethyl)butanediamide
CID 74999760
N-[1-[[1-(2-aminoethylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 75641285
4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoic acid
CID 18070230
(2S)-2-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]butanamide
CID 10169334
(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide
CID 142263237
(2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 10093350

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 25176982) is (2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)[C@@H](Cl)C(=O)NO.
What is the InChIKey of (2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is MPGGVMKKERLSOO-HSALFYBXSA-N. The full InChI is InChI=1S/C23H30ClN3O4/c1-4-25-22(29)19(13-15-9-10-16-7-5-6-8-17(16)12-15)26-21(28)18(11-14(2)3)20(24)23(30)27-31/h5-10,12,14,18-20,31H,4,11,13H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t18-,19+,20-/m1/s1.
What are the key properties of (2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
(2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 447.96 g/mol, XLogP of 2.78, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-chloro-N-[(2S)-1-(ethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 25176982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).