prop-2-enyl N-[(2S)-4-methyl-1-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C21H39N3O4 — CID 101039093

IUPACprop-2-enyl N-[(2S)-4-methyl-1-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@@H](CC(C)C)C(=O)NC(CC(C)C)C(=O)NCCC(C)C
InChIInChI=1S/C21H39N3O4/c1-8-11-28-21(27)24-18(13-16(6)7)20(26)23-17(12-15(4)5)19(25)22-10-9-14(2)3/h8,14-18H,1,9-13H2,2-7H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
InChIKeyTUJKVRKETMSKFQ-ZVAWYAOSSA-N
MW397.56 g/mol
LogP3.01
Rot. Bonds13

About prop-2-enyl N-[(2S)-4-methyl-1-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

prop-2-enyl N-[(2S)-4-methyl-1-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 101039093) has the molecular formula C21H39N3O4 and a molecular weight of 397.56 g/mol. Its IUPAC name is prop-2-enyl N-[(2S)-4-methyl-1-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(2S)-4-methyl-1-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID101039093
Molecular FormulaC21H39N3O4
Molecular Weight397.56 g/mol
Exact Mass397.29
IUPAC Nameprop-2-enyl N-[(2S)-4-methyl-1-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@@H](CC(C)C)C(=O)NC(CC(C)C)C(=O)NCCC(C)C
InChIInChI=1S/C21H39N3O4/c1-8-11-28-21(27)24-18(13-16(6)7)20(26)23-17(12-15(4)5)19(25)22-10-9-14(2)3/h8,14-18H,1,9-13H2,2-7H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
InChIKeyTUJKVRKETMSKFQ-ZVAWYAOSSA-N
XLogP3.01
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydrazinyl-4-methyl-N-(3-methylbutyl)pentanamide
CID 166800182
(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid
CID 10558352
benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 59065878
tert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 86629834
methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate
CID 101146041
prop-2-enyl N-[1-(methoxyamino)-4-methyl-1-oxopent-4-en-2-yl]carbamate
CID 11776504
prop-2-enyl N-(2-aminopropyl)carbamate
CID 11321103
(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 103845923
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate
CID 155904446
9H-fluoren-9-ylmethyl N-[(2S)-1-[[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxybutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10747777

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2S)-4-methyl-1-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(2S)-4-methyl-1-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 101039093) is prop-2-enyl N-[(2S)-4-methyl-1-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(2S)-4-methyl-1-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(2S)-4-methyl-1-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is C=CCOC(=O)N[C@@H](CC(C)C)C(=O)NC(CC(C)C)C(=O)NCCC(C)C.
What is the InChIKey of prop-2-enyl N-[(2S)-4-methyl-1-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is TUJKVRKETMSKFQ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H39N3O4/c1-8-11-28-21(27)24-18(13-16(6)7)20(26)23-17(12-15(4)5)19(25)22-10-9-14(2)3/h8,14-18H,1,9-13H2,2-7H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1.
What are the key properties of prop-2-enyl N-[(2S)-4-methyl-1-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
prop-2-enyl N-[(2S)-4-methyl-1-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 397.56 g/mol, XLogP of 3.01, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(2S)-4-methyl-1-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 101039093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).