(2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid

C8H19N3O2 — CID 59819419

IUPAC(2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC[C@@H](N)CN)C(=O)O
InChIInChI=1S/C8H19N3O2/c1-5(2)7(8(12)13)11-4-6(10)3-9/h5-7,11H,3-4,9-10H2,1-2H3,(H,12,13)/t6-,7-/m0/s1
InChIKeyHHCHBNLHGDNTCO-BQBZGAKWSA-N
MW189.26 g/mol
LogP-1.03
Rot. Bonds6

About (2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid (PubChem CID 59819419) has the molecular formula C8H19N3O2 and a molecular weight of 189.26 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid
PubChem CID59819419
Molecular FormulaC8H19N3O2
Molecular Weight189.26 g/mol
Exact Mass189.15
IUPAC Name(2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC[C@@H](N)CN)C(=O)O
InChIInChI=1S/C8H19N3O2/c1-5(2)7(8(12)13)11-4-6(10)3-9/h5-7,11H,3-4,9-10H2,1-2H3,(H,12,13)/t6-,7-/m0/s1
InChIKeyHHCHBNLHGDNTCO-BQBZGAKWSA-N
XLogP-1.03
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-methyl-2-[(3-methyl-2-propan-2-ylbutyl)amino]butanoic acid
CID 122124273
2-(2-hydroxypropylamino)-3-methylbutanoic acid
CID 21121256
(2S)-2-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoic acid
CID 58703522
(2S)-2-(2-aminoethylamino)-3-methylbutanoic acid
CID 45082351
(2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid
CID 54486502
2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid
CID 156963523
2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbutanoic acid
CID 103259023
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 65227476
3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 65228523
(2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid
CID 131667803
(2S)-2-[(5-amino-4-methylpentanoyl)amino]-3-methylbutanoic acid
CID 82010947
3-amino-2-(aminomethyl)butanoic acid
CID 87574083

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid (CID 59819419) is (2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC[C@@H](N)CN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid?
The InChIKey is HHCHBNLHGDNTCO-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H19N3O2/c1-5(2)7(8(12)13)11-4-6(10)3-9/h5-7,11H,3-4,9-10H2,1-2H3,(H,12,13)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid has a molecular weight of 189.26 g/mol, XLogP of -1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59819419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).