(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyanobutyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide

C15H29N5O2 — CID 58024173

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyanobutyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@@H](N)CCC#N)C(C)C
InChIInChI=1S/C15H29N5O2/c1-5-18-15(22)13(10(2)3)20-14(21)11(4)19-9-12(17)7-6-8-16/h10-13,19H,5-7,9,17H2,1-4H3,(H,18,22)(H,20,21)/t11-,12-,13-/m0/s1
InChIKeyXUOSQXHFFQSQRP-AVGNSLFASA-N
MW311.43 g/mol
LogP-0.13
Rot. Bonds10

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyanobutyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyanobutyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide (PubChem CID 58024173) has the molecular formula C15H29N5O2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyanobutyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyanobutyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
PubChem CID58024173
Molecular FormulaC15H29N5O2
Molecular Weight311.43 g/mol
Exact Mass311.23
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyanobutyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@@H](N)CCC#N)C(C)C
InChIInChI=1S/C15H29N5O2/c1-5-18-15(22)13(10(2)3)20-14(21)11(4)19-9-12(17)7-6-8-16/h10-13,19H,5-7,9,17H2,1-4H3,(H,18,22)(H,20,21)/t11-,12-,13-/m0/s1
InChIKeyXUOSQXHFFQSQRP-AVGNSLFASA-N
XLogP-0.13
TPSA120.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyanobutyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyanobutyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide (CID 58024173) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyanobutyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyanobutyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyanobutyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@@H](N)CCC#N)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyanobutyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The InChIKey is XUOSQXHFFQSQRP-AVGNSLFASA-N. The full InChI is InChI=1S/C15H29N5O2/c1-5-18-15(22)13(10(2)3)20-14(21)11(4)19-9-12(17)7-6-8-16/h10-13,19H,5-7,9,17H2,1-4H3,(H,18,22)(H,20,21)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyanobutyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyanobutyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide has a molecular weight of 311.43 g/mol, XLogP of -0.13, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyanobutyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide is sourced from PubChem (CID 58024173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).