(2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

C14H25N3O5 — CID 162986749

IUPAC(2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN
InChIInChI=1S/C14H25N3O5/c1-3-8(2)9(12(18)16-7-5-4-6-15)17-13(19)10-11(22-10)14(20)21/h8-11H,3-7,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t8-,9-,10-,11-/m0/s1
InChIKeyDNBZVRJVJAAKNX-NAKRPEOUSA-N
MW315.37 g/mol
LogP-0.78
Rot. Bonds10

About (2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

(2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid (PubChem CID 162986749) has the molecular formula C14H25N3O5 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
PubChem CID162986749
Molecular FormulaC14H25N3O5
Molecular Weight315.37 g/mol
Exact Mass315.18
IUPAC Name(2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN
InChIInChI=1S/C14H25N3O5/c1-3-8(2)9(12(18)16-7-5-4-6-15)17-13(19)10-11(22-10)14(20)21/h8-11H,3-7,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t8-,9-,10-,11-/m0/s1
InChIKeyDNBZVRJVJAAKNX-NAKRPEOUSA-N
XLogP-0.78
TPSA134.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid
CID 43352951
3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10454009
4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427866
2-(carbamoylamino)-N-(5-hydroxypentyl)-3-methylpentanamide
CID 107318472
3-methyl-2-(pentanoylamino)-N-tricosylpentanamide
CID 88904969
ethyl (2S,3S)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 644294
3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074703
3-[[(2S)-1-[[(5S)-5-amino-5-carboxypentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074704
(2S,3S)-2-(carbamoylamino)-3-methyl-N-propylpentanamide
CID 95262479
4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427803
2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18221046
(2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 22878435

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid (CID 162986749) is (2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN.
What is the InChIKey of (2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The InChIKey is DNBZVRJVJAAKNX-NAKRPEOUSA-N. The full InChI is InChI=1S/C14H25N3O5/c1-3-8(2)9(12(18)16-7-5-4-6-15)17-13(19)10-11(22-10)14(20)21/h8-11H,3-7,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t8-,9-,10-,11-/m0/s1.
What are the key properties of (2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
(2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of -0.78, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 162986749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).