(2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide

C18H38N4O2 — CID 101248769

IUPAC(2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCCCCCCCCNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C18H38N4O2/c1-13(2)15(19)17(23)21-11-9-7-5-6-8-10-12-22-18(24)16(20)14(3)4/h13-16H,5-12,19-20H2,1-4H3,(H,21,23)(H,22,24)/t15-,16-/m0/s1
InChIKeyGRPRSNMBDUJSDM-HOTGVXAUSA-N
MW342.53 g/mol
LogP1.53
Rot. Bonds13

About (2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide

(2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide (PubChem CID 101248769) has the molecular formula C18H38N4O2 and a molecular weight of 342.53 g/mol. Its IUPAC name is (2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
PubChem CID101248769
Molecular FormulaC18H38N4O2
Molecular Weight342.53 g/mol
Exact Mass342.30
IUPAC Name(2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCCCCCCCCNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C18H38N4O2/c1-13(2)15(19)17(23)21-11-9-7-5-6-8-10-12-22-18(24)16(20)14(3)4/h13-16H,5-12,19-20H2,1-4H3,(H,21,23)(H,22,24)/t15-,16-/m0/s1
InChIKeyGRPRSNMBDUJSDM-HOTGVXAUSA-N
XLogP1.53
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-butyl-3-methylbutan(15N)amide
CID 158456312
(2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide
CID 139696005
(2R)-2-amino-3-methyl-N-(4-propan-2-yloxybutyl)butanamide
CID 106011533
(2S)-2-amino-N-(3-methoxypropyl)-3-methylbutanamide
CID 22690621
(2R)-2-amino-3-methyl-N-(3-propan-2-yloxypropyl)butanamide
CID 79012909
5-[(2-amino-3-methylbutanoyl)amino]-2-methylpentanoic acid
CID 115867248
(2R)-2-amino-3-methyl-N-(4,4,4-trifluorobutyl)butanamide
CID 115519316
2-amino-3-methyl-N-propylbutanamide;ethane
CID 143224871
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-methylbutanamide
CID 79011495
2-amino-3-hydroxy-N-octylbutanamide
CID 90110768
(2S)-2-amino-N-[2-(butylamino)-2-oxoethyl]-3-methylbutanamide
CID 82962524
2-amino-3-methyl-N-(2-methylpropyl)butanamide
CID 19602466

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide (CID 101248769) is (2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCCCCCCCCNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide?
The InChIKey is GRPRSNMBDUJSDM-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H38N4O2/c1-13(2)15(19)17(23)21-11-9-7-5-6-8-10-12-22-18(24)16(20)14(3)4/h13-16H,5-12,19-20H2,1-4H3,(H,21,23)(H,22,24)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide?
(2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide has a molecular weight of 342.53 g/mol, XLogP of 1.53, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide is sourced from PubChem (CID 101248769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).