(2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide

C16H25N3O2 — CID 2562392

IUPAC(2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide
SMILESCC[C@@H](C)[C@H](NC(N)=O)C(=O)NCCCc1ccccc1
InChIInChI=1S/C16H25N3O2/c1-3-12(2)14(19-16(17)21)15(20)18-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3,(H,18,20)(H3,17,19,21)/t12-,14+/m1/s1
InChIKeyKDWVHZQBKSPSCZ-OCCSQVGLSA-N
MW291.39 g/mol
LogP1.82
Rot. Bonds8

About (2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide

(2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide (PubChem CID 2562392) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide.

Molecular Properties

Compound Name(2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide
PubChem CID2562392
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide
SMILESCC[C@@H](C)[C@H](NC(N)=O)C(=O)NCCCc1ccccc1
InChIInChI=1S/C16H25N3O2/c1-3-12(2)14(19-16(17)21)15(20)18-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3,(H,18,20)(H3,17,19,21)/t12-,14+/m1/s1
InChIKeyKDWVHZQBKSPSCZ-OCCSQVGLSA-N
XLogP1.82
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(carbamoylamino)-N-(3-phenylpropyl)propanamide
CID 94187133
(2S)-2-amino-3-methyl-N-(3-phenylpropyl)pentanamide
CID 22690930
methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate
CID 3571846
benzyl 2-[[(2S,3S)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate
CID 7613315
benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate
CID 51648070
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
N-[3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]octanamide
CID 42703705
(2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide
CID 10403882
(2S)-2-amino-N-(3-phenylpropyl)butanamide
CID 79024488
6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid
CID 43352951
(2S,3S)-2-(carbamoylamino)-3-methyl-N-propylpentanamide
CID 95262479

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide?
The IUPAC name of (2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide (CID 2562392) is (2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide.
What is the SMILES notation for (2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide?
The canonical SMILES for (2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide is CC[C@@H](C)[C@H](NC(N)=O)C(=O)NCCCc1ccccc1.
What is the InChIKey of (2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide?
The InChIKey is KDWVHZQBKSPSCZ-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-12(2)14(19-16(17)21)15(20)18-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3,(H,18,20)(H3,17,19,21)/t12-,14+/m1/s1.
What are the key properties of (2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide?
(2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide has a molecular weight of 291.39 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide is sourced from PubChem (CID 2562392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).