(3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]butanoic acid

C24H35N5O3 — CID 90458575

IUPAC(3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]butanoic acid
SMILESCc1ncc(NC(=O)Nc2cc([C@@H](C)CC(=O)O)ccc2N(CC(C)C)CC(C)C)cn1
InChIInChI=1S/C24H35N5O3/c1-15(2)13-29(14-16(3)4)22-8-7-19(17(5)9-23(30)31)10-21(22)28-24(32)27-20-11-25-18(6)26-12-20/h7-8,10-12,15-17H,9,13-14H2,1-6H3,(H,30,31)(H2,27,28,32)/t17-/m0/s1
InChIKeyHNEJQDJQBPNEJR-KRWDZBQOSA-N
MW441.58 g/mol
LogP5.13
Rot. Bonds10

About (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]butanoic acid

(3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]butanoic acid (PubChem CID 90458575) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]butanoic acid
PubChem CID90458575
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC Name(3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]butanoic acid
SMILESCc1ncc(NC(=O)Nc2cc([C@@H](C)CC(=O)O)ccc2N(CC(C)C)CC(C)C)cn1
InChIInChI=1S/C24H35N5O3/c1-15(2)13-29(14-16(3)4)22-8-7-19(17(5)9-23(30)31)10-21(22)28-24(32)27-20-11-25-18(6)26-12-20/h7-8,10-12,15-17H,9,13-14H2,1-6H3,(H,30,31)(H2,27,28,32)/t17-/m0/s1
InChIKeyHNEJQDJQBPNEJR-KRWDZBQOSA-N
XLogP5.13
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]butanoic acid?
The IUPAC name of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]butanoic acid (CID 90458575) is (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]butanoic acid?
The canonical SMILES for (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]butanoic acid is Cc1ncc(NC(=O)Nc2cc([C@@H](C)CC(=O)O)ccc2N(CC(C)C)CC(C)C)cn1.
What is the InChIKey of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]butanoic acid?
The InChIKey is HNEJQDJQBPNEJR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-15(2)13-29(14-16(3)4)22-8-7-19(17(5)9-23(30)31)10-21(22)28-24(32)27-20-11-25-18(6)26-12-20/h7-8,10-12,15-17H,9,13-14H2,1-6H3,(H,30,31)(H2,27,28,32)/t17-/m0/s1.
What are the key properties of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]butanoic acid?
(3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]butanoic acid has a molecular weight of 441.58 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]butanoic acid is sourced from PubChem (CID 90458575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).