(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide

C14H26N4O4 — CID 54767390

IUPAC(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide
SMILESCCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C14H26N4O4/c1-5-6-7-11(14(22)17-8(2)12(15)20)18-13(21)9(3)16-10(4)19/h8-9,11H,5-7H2,1-4H3,(H2,15,20)(H,16,19)(H,17,22)(H,18,21)/t8-,9-,11-/m0/s1
InChIKeyPPQYFNFSTMEOPX-QXEWZRGKSA-N
MW314.39 g/mol
LogP-0.82
Rot. Bonds9

About (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide (PubChem CID 54767390) has the molecular formula C14H26N4O4 and a molecular weight of 314.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide
PubChem CID54767390
Molecular FormulaC14H26N4O4
Molecular Weight314.39 g/mol
Exact Mass314.20
IUPAC Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide
SMILESCCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C14H26N4O4/c1-5-6-7-11(14(22)17-8(2)12(15)20)18-13(21)9(3)16-10(4)19/h8-9,11H,5-7H2,1-4H3,(H2,15,20)(H,16,19)(H,17,22)(H,18,21)/t8-,9-,11-/m0/s1
InChIKeyPPQYFNFSTMEOPX-QXEWZRGKSA-N
XLogP-0.82
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide (CID 54767390) is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide is CCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide?
The InChIKey is PPQYFNFSTMEOPX-QXEWZRGKSA-N. The full InChI is InChI=1S/C14H26N4O4/c1-5-6-7-11(14(22)17-8(2)12(15)20)18-13(21)9(3)16-10(4)19/h8-9,11H,5-7H2,1-4H3,(H2,15,20)(H,16,19)(H,17,22)(H,18,21)/t8-,9-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide?
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide has a molecular weight of 314.39 g/mol, XLogP of -0.82, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 54767390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).