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

C12H26N4O2 — CID 10782706

IUPAC(2S)-2-amino-N-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCCNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H26N4O2/c1-7(2)9(13)11(17)15-5-6-16-12(18)10(14)8(3)4/h7-10H,5-6,13-14H2,1-4H3,(H,15,17)(H,16,18)/t9-,10-/m0/s1
InChIKeyDWFQYBHBQWQYKB-UWVGGRQHSA-N
MW258.37 g/mol
LogP-0.81
Rot. Bonds7

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

(2S)-2-amino-N-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]-3-methylbutanamide (PubChem CID 10782706) has the molecular formula C12H26N4O2 and a molecular weight of 258.37 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]-3-methylbutanamide
PubChem CID10782706
Molecular FormulaC12H26N4O2
Molecular Weight258.37 g/mol
Exact Mass258.21
IUPAC Name(2S)-2-amino-N-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCCNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H26N4O2/c1-7(2)9(13)11(17)15-5-6-16-12(18)10(14)8(3)4/h7-10H,5-6,13-14H2,1-4H3,(H,15,17)(H,16,18)/t9-,10-/m0/s1
InChIKeyDWFQYBHBQWQYKB-UWVGGRQHSA-N
XLogP-0.81
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 5-0.81
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]-3-methylbutanamide (CID 10782706) is (2S)-2-amino-N-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCCNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]-3-methylbutanamide?
The InChIKey is DWFQYBHBQWQYKB-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H26N4O2/c1-7(2)9(13)11(17)15-5-6-16-12(18)10(14)8(3)4/h7-10H,5-6,13-14H2,1-4H3,(H,15,17)(H,16,18)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]-3-methylbutanamide has a molecular weight of 258.37 g/mol, XLogP of -0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]-3-methylbutanamide is sourced from PubChem (CID 10782706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).