(2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide

C21H33N5O4 — CID 10938684

IUPAC(2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide
SMILESCCCCNC(=O)[C@@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C
InChIInChI=1S/C21H33N5O4/c1-5-6-12-22-20(29)18(14(2)3)24-21(30)26-25-19(28)17(23-15(4)27)13-16-10-8-7-9-11-16/h7-11,14,17-18H,5-6,12-13H2,1-4H3,(H,22,29)(H,23,27)(H,25,28)(H2,24,26,30)/t17-,18-/m0/s1
InChIKeyQPVPANRZAYZEBY-ROUUACIJSA-N
MW419.53 g/mol
LogP1.01
Rot. Bonds10

About (2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide

(2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide (PubChem CID 10938684) has the molecular formula C21H33N5O4 and a molecular weight of 419.53 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide
PubChem CID10938684
Molecular FormulaC21H33N5O4
Molecular Weight419.53 g/mol
Exact Mass419.25
IUPAC Name(2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide
SMILESCCCCNC(=O)[C@@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C
InChIInChI=1S/C21H33N5O4/c1-5-6-12-22-20(29)18(14(2)3)24-21(30)26-25-19(28)17(23-15(4)27)13-16-10-8-7-9-11-16/h7-11,14,17-18H,5-6,12-13H2,1-4H3,(H,22,29)(H,23,27)(H,25,28)(H2,24,26,30)/t17-,18-/m0/s1
InChIKeyQPVPANRZAYZEBY-ROUUACIJSA-N
XLogP1.01
TPSA128.43 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
(2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 10769809
N-[3-methyl-1-oxo-1-[2-(2-phenylacetyl)hydrazinyl]butan-2-yl]acetamide
CID 24637576
2-acetamido-N-(2-fluoroethyl)-3-phenylpropanamide
CID 75581237
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
CID 156533775
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)acetamide
CID 19002966

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide?
The IUPAC name of (2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide (CID 10938684) is (2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide is CCCCNC(=O)[C@@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C.
What is the InChIKey of (2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide?
The InChIKey is QPVPANRZAYZEBY-ROUUACIJSA-N. The full InChI is InChI=1S/C21H33N5O4/c1-5-6-12-22-20(29)18(14(2)3)24-21(30)26-25-19(28)17(23-15(4)27)13-16-10-8-7-9-11-16/h7-11,14,17-18H,5-6,12-13H2,1-4H3,(H,22,29)(H,23,27)(H,25,28)(H2,24,26,30)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide?
(2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide has a molecular weight of 419.53 g/mol, XLogP of 1.01, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide is sourced from PubChem (CID 10938684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).