(4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C24H45N3O4 — CID 91447782

IUPAC(4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCCNC(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)O)C(C)C)[C@@H](C)CC
InChIInChI=1S/C24H45N3O4/c1-10-14-25-24(12-3,13-4)23(31)26-20(17(7)11-2)21(28)27(9)19(16(5)6)15-18(8)22(29)30/h15-17,19-20,25H,10-14H2,1-9H3,(H,26,31)(H,29,30)/t17-,19+,20-/m0/s1
InChIKeyIARGKNIOLGDLGV-SXLOBPIMSA-N
MW439.64 g/mol
LogP3.59
Rot. Bonds14

About (4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 91447782) has the molecular formula C24H45N3O4 and a molecular weight of 439.64 g/mol. Its IUPAC name is (4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID91447782
Molecular FormulaC24H45N3O4
Molecular Weight439.64 g/mol
Exact Mass439.34
IUPAC Name(4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCCNC(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)O)C(C)C)[C@@H](C)CC
InChIInChI=1S/C24H45N3O4/c1-10-14-25-24(12-3,13-4)23(31)26-20(17(7)11-2)21(28)27(9)19(16(5)6)15-18(8)22(29)30/h15-17,19-20,25H,10-14H2,1-9H3,(H,26,31)(H,29,30)/t17-,19+,20-/m0/s1
InChIKeyIARGKNIOLGDLGV-SXLOBPIMSA-N
XLogP3.59
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90728445
(4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91159029
ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031967
(E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58649961
ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91118565
ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142813439
ethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate
CID 143024223
ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 148563130
(4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid
CID 91178765
(E,4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]hex-2-enoic acid
CID 58649888
(E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650425
(4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90994649

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 91447782) is (4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCCNC(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)O)C(C)C)[C@@H](C)CC.
What is the InChIKey of (4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is IARGKNIOLGDLGV-SXLOBPIMSA-N. The full InChI is InChI=1S/C24H45N3O4/c1-10-14-25-24(12-3,13-4)23(31)26-20(17(7)11-2)21(28)27(9)19(16(5)6)15-18(8)22(29)30/h15-17,19-20,25H,10-14H2,1-9H3,(H,26,31)(H,29,30)/t17-,19+,20-/m0/s1.
What are the key properties of (4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 439.64 g/mol, XLogP of 3.59, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 91447782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).