(2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate

C12H22N2O4-2 — CID 100940551

IUPAC(2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NCCN[C@H](C(=O)[O-])C(C)C)C(=O)[O-]
InChIInChI=1S/C12H24N2O4/c1-7(2)9(11(15)16)13-5-6-14-10(8(3)4)12(17)18/h7-10,13-14H,5-6H2,1-4H3,(H,15,16)(H,17,18)/p-2/t9-,10-/m0/s1
InChIKeyHSLGZAHUVCIVIP-UWVGGRQHSA-L
MW258.32 g/mol
LogP-2.29
Rot. Bonds9

About (2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate

(2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate (PubChem CID 100940551) has the molecular formula C12H22N2O4-2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate
PubChem CID100940551
Molecular FormulaC12H22N2O4-2
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NCCN[C@H](C(=O)[O-])C(C)C)C(=O)[O-]
InChIInChI=1S/C12H24N2O4/c1-7(2)9(11(15)16)13-5-6-14-10(8(3)4)12(17)18/h7-10,13-14H,5-6H2,1-4H3,(H,15,16)(H,17,18)/p-2/t9-,10-/m0/s1
InChIKeyHSLGZAHUVCIVIP-UWVGGRQHSA-L
XLogP-2.29
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-2.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate with MolForge

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Related Compounds

3-methyl-2-(phenacylamino)butanoate
CID 22284120
(2S)-2-(2-aminoethylamino)-3-methylbutanoic acid
CID 45082351
sodium (2S)-3-methyl-2-(sulfamoylamino)butanoate
CID 176515650
3-methyl-2-(3-oxopropylamino)butanoic acid
CID 59132005
(2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide
CID 101373817
2-(3-hydroxypropylamino)-3-methylbutanamide
CID 103914237
copper bis((2S,3R)-3-hydroxy-2-(2-oxoethylamino)butanoate)
CID 88693916
3-methyl-2-(pentylamino)butanamide
CID 103914102
(2S)-2-(3-aminopropylamino)-3-methylbutanamide;hydrochloride
CID 171647987
(2S)-2-(2-cyanoethylamino)-3-methylbutanoic acid
CID 11665476
3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate
CID 140799780
(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 9157139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate (CID 100940551) is (2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate is CC(C)[C@H](NCCN[C@H](C(=O)[O-])C(C)C)C(=O)[O-].
What is the InChIKey of (2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate?
The InChIKey is HSLGZAHUVCIVIP-UWVGGRQHSA-L. The full InChI is InChI=1S/C12H24N2O4/c1-7(2)9(11(15)16)13-5-6-14-10(8(3)4)12(17)18/h7-10,13-14H,5-6H2,1-4H3,(H,15,16)(H,17,18)/p-2/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate?
(2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate has a molecular weight of 258.32 g/mol, XLogP of -2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate is sourced from PubChem (CID 100940551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).