N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide

C15H31N3O2 — CID 156560378

IUPACN-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)N[C@@H](CCCCN)C(=O)C(C)C
InChIInChI=1S/C15H31N3O2/c1-11(2)15(20)13(7-5-6-9-16)18-14(19)8-10-17-12(3)4/h11-13,17H,5-10,16H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyQJXQEDJVNJKDEO-ZDUSSCGKSA-N
MW285.43 g/mol
LogP1.21
Rot. Bonds11

About N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide

N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide (PubChem CID 156560378) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide.

Molecular Properties

Compound NameN-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide
PubChem CID156560378
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC NameN-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)N[C@@H](CCCCN)C(=O)C(C)C
InChIInChI=1S/C15H31N3O2/c1-11(2)15(20)13(7-5-6-9-16)18-14(19)8-10-17-12(3)4/h11-13,17H,5-10,16H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyQJXQEDJVNJKDEO-ZDUSSCGKSA-N
XLogP1.21
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide
CID 177095418
N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-2-(ethylamino)acetamide
CID 134583700
2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid
CID 173007879
N-[5-[2,6-bis(6-methylheptanoylamino)hexanoylamino]-7-methyl-6-oxooctyl]-6-methylheptanamide;6-methyl-N-[5-(6-methylheptanoylamino)-6-[[2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]amino]-6-oxohexyl]heptanamide
CID 165066016
(4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one
CID 177276653
6-amino-2-(propanoylamino)-N-propan-2-ylhexanamide;ethane
CID 170713669
2-[3-(methylamino)propanoylamino]-6-(propan-2-ylamino)-N-[2-(propan-2-ylamino)ethyl]hexanamide
CID 171621363
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide?
The IUPAC name of N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide (CID 156560378) is N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide.
What is the SMILES notation for N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide?
The canonical SMILES for N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide is CC(C)NCCC(=O)N[C@@H](CCCCN)C(=O)C(C)C.
What is the InChIKey of N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide?
The InChIKey is QJXQEDJVNJKDEO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-11(2)15(20)13(7-5-6-9-16)18-14(19)8-10-17-12(3)4/h11-13,17H,5-10,16H2,1-4H3,(H,18,19)/t13-/m0/s1.
What are the key properties of N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide?
N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide has a molecular weight of 285.43 g/mol, XLogP of 1.21, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide is sourced from PubChem (CID 156560378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).