(2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid

C20H39N3O4 — CID 23631915

IUPAC(2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](CCNC(=O)[C@H](C)CCNC(=O)[C@@H](CCN)C(C)C)C(=O)O
InChIInChI=1S/C20H39N3O4/c1-13(2)12-16(20(26)27)8-11-22-18(24)15(5)7-10-23-19(25)17(6-9-21)14(3)4/h13-17H,6-12,21H2,1-5H3,(H,22,24)(H,23,25)(H,26,27)/t15-,16+,17+/m1/s1
InChIKeyWSLDDENUOASWEP-IKGGRYGDSA-N
MW385.55 g/mol
LogP2.00
Rot. Bonds14

About (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid

(2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid (PubChem CID 23631915) has the molecular formula C20H39N3O4 and a molecular weight of 385.55 g/mol. Its IUPAC name is (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid
PubChem CID23631915
Molecular FormulaC20H39N3O4
Molecular Weight385.55 g/mol
Exact Mass385.29
IUPAC Name(2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](CCNC(=O)[C@H](C)CCNC(=O)[C@@H](CCN)C(C)C)C(=O)O
InChIInChI=1S/C20H39N3O4/c1-13(2)12-16(20(26)27)8-11-22-18(24)15(5)7-10-23-19(25)17(6-9-21)14(3)4/h13-17H,6-12,21H2,1-5H3,(H,22,24)(H,23,25)(H,26,27)/t15-,16+,17+/m1/s1
InChIKeyWSLDDENUOASWEP-IKGGRYGDSA-N
XLogP2.00
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-(acetamidomethyl)-5-methylhexanoic acid
CID 57734488
3-(2-Carbamoylmethyl-3-methyl-butyrylamino)-propionic acid
CID 10059732
H-bAla(2S-iPr)-bAib(S)-bAla(2S-iBu)-OH
CID 23630627
(3S)-3-[[[4-[[(2R)-2-(carboxymethyl)-4-methylpentyl]amino]-4-oxobutanoyl]amino]methyl]-5-methylhexanoic acid
CID 44319357
(3S)-5-methyl-3-(pentanamidomethyl)hexanoic acid
CID 65493468
Hexanoic acid, 6-[(2-ethyl-1-oxohexyl)amino]-, compd. with 2-aminoethanol (1:1)
CID 44149252
(2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 23631914
4-[(2-Propylpentanoyl)amino]butanoic acid
CID 10376529
4-Oxo-4-(3,7,11,15-tetramethylhexadecylamino)butanoic acid
CID 10644524
3-(Acetamidomethyl)-5-methylhexanoic acid
CID 11788902
H-bAla(2R-iPr)-bAib(R)-bAla(2R-iBu)-bAla(2R-iPr)-bAib(R)-bAla(2R-iBu)-OH
CID 15838981
2-[1-[3-(Dimethylamino)propylamino]-1-oxopropan-2-yl]-3-methylpentanoic acid
CID 18721525

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid (CID 23631915) is (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid is CC(C)C[C@H](CCNC(=O)[C@H](C)CCNC(=O)[C@@H](CCN)C(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid?
The InChIKey is WSLDDENUOASWEP-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H39N3O4/c1-13(2)12-16(20(26)27)8-11-22-18(24)15(5)7-10-23-19(25)17(6-9-21)14(3)4/h13-17H,6-12,21H2,1-5H3,(H,22,24)(H,23,25)(H,26,27)/t15-,16+,17+/m1/s1.
What are the key properties of (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid?
(2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid has a molecular weight of 385.55 g/mol, XLogP of 2.00, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 23631915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).