(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoic acid

C10H19N3O4 — CID 56991460

IUPAC(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIInChI=1S/C10H19N3O4/c1-3-5(2)8(10(16)17)13-9(15)6(11)4-7(12)14/h5-6,8H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t5-,6-,8-/m0/s1
InChIKeyMQLZLIYPFDIDMZ-HAFWLYHUSA-N
MW245.28 g/mol
LogP-1.20
Rot. Bonds7

About (2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoic acid (PubChem CID 56991460) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoic acid
PubChem CID56991460
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Name(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIInChI=1S/C10H19N3O4/c1-3-5(2)8(10(16)17)13-9(15)6(11)4-7(12)14/h5-6,8H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t5-,6-,8-/m0/s1
InChIKeyMQLZLIYPFDIDMZ-HAFWLYHUSA-N
XLogP-1.20
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoic acid (CID 56991460) is (2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is MQLZLIYPFDIDMZ-HAFWLYHUSA-N. The full InChI is InChI=1S/C10H19N3O4/c1-3-5(2)8(10(16)17)13-9(15)6(11)4-7(12)14/h5-6,8H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t5-,6-,8-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 245.28 g/mol, XLogP of -1.20, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 56991460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).